2-octadecyl-3H-isoindol-1-imine

C26H44N2 — CID 118268270

IUPAC2-octadecyl-3H-isoindol-1-imine
SMILES[H]/N=C1/c2ccccc2CN1CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C26H44N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-28-23-24-20-17-18-21-25(24)26(28)27/h17-18,20-21,27H,2-16,19,22-23H2,1H3/b27-26-
InChIKeyKYHSWXUQRPQPSK-RQZHXJHFSA-N
MW384.65 g/mol
LogP8.09
Rot. Bonds17

About 2-octadecyl-3H-isoindol-1-imine

2-octadecyl-3H-isoindol-1-imine (PubChem CID 118268270) has the molecular formula C26H44N2 and a molecular weight of 384.65 g/mol. Its IUPAC name is 2-octadecyl-3H-isoindol-1-imine.

Molecular Properties

Compound Name2-octadecyl-3H-isoindol-1-imine
PubChem CID118268270
Molecular FormulaC26H44N2
Molecular Weight384.65 g/mol
Exact Mass384.35
IUPAC Name2-octadecyl-3H-isoindol-1-imine
SMILES[H]/N=C1/c2ccccc2CN1CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C26H44N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-28-23-24-20-17-18-21-25(24)26(28)27/h17-18,20-21,27H,2-16,19,22-23H2,1H3/b27-26-
InChIKeyKYHSWXUQRPQPSK-RQZHXJHFSA-N
XLogP8.09
TPSA27.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.65
LogP ≤ 58.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-octadecyl-3H-isoindol-1-imine?
The IUPAC name of 2-octadecyl-3H-isoindol-1-imine (CID 118268270) is 2-octadecyl-3H-isoindol-1-imine.
What is the SMILES notation for 2-octadecyl-3H-isoindol-1-imine?
The canonical SMILES for 2-octadecyl-3H-isoindol-1-imine is [H]/N=C1/c2ccccc2CN1CCCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-octadecyl-3H-isoindol-1-imine?
The InChIKey is KYHSWXUQRPQPSK-RQZHXJHFSA-N. The full InChI is InChI=1S/C26H44N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-28-23-24-20-17-18-21-25(24)26(28)27/h17-18,20-21,27H,2-16,19,22-23H2,1H3/b27-26-.
What are the key properties of 2-octadecyl-3H-isoindol-1-imine?
2-octadecyl-3H-isoindol-1-imine has a molecular weight of 384.65 g/mol, XLogP of 8.09, 17 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octadecyl-3H-isoindol-1-imine is sourced from PubChem (CID 118268270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).